[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C28H30N2O9 — CID 6129052

IUPAC[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30N2O9/c1-7-38-23-12-17(8-10-21(23)39-28(32)18-9-11-20(33-2)22(13-18)34-3)16-29-30-27(31)19-14-24(35-4)26(37-6)25(15-19)36-5/h8-16H,7H2,1-6H3,(H,30,31)/b29-16-
InChIKeyJYORYTPIMZRAEN-MWLSYYOVSA-N
MW538.55 g/mol
LogP4.11
Rot. Bonds12

About [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6129052) has the molecular formula C28H30N2O9 and a molecular weight of 538.55 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6129052
Molecular FormulaC28H30N2O9
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Name[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30N2O9/c1-7-38-23-12-17(8-10-21(23)39-28(32)18-9-11-20(33-2)22(13-18)34-3)16-29-30-27(31)19-14-24(35-4)26(37-6)25(15-19)36-5/h8-16H,7H2,1-6H3,(H,30,31)/b29-16-
InChIKeyJYORYTPIMZRAEN-MWLSYYOVSA-N
XLogP4.11
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
[4-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
CID 124544586
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[4-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6114254
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 6129052) is [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is CCOc1cc(/C=N\NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is JYORYTPIMZRAEN-MWLSYYOVSA-N. The full InChI is InChI=1S/C28H30N2O9/c1-7-38-23-12-17(8-10-21(23)39-28(32)18-9-11-20(33-2)22(13-18)34-3)16-29-30-27(31)19-14-24(35-4)26(37-6)25(15-19)36-5/h8-16H,7H2,1-6H3,(H,30,31)/b29-16-.
What are the key properties of [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 538.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6129052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).